CID 11970833

1,5-naphthalenedisulfonic acid, 3-((4-((4-((4-amino-6-chloro-1,3,5-triazin-2-yl)amino)-7-sulfo-1-naphthalenyl)azo)-7-sulfo-1-naphthalenyl)azo)-, potassium sodium salt

Structural Information

Molecular Formula
C33H22ClN9O12S4
SMILES
C1=CC2=C(C=C(C=C2S(=O)(=O)O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=C6C=C(C=CC6=C(C=C5)NC7=NC(=NC(=N7)N)Cl)S(=O)(=O)O)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C33H22ClN9O12S4/c34-31-37-32(35)39-33(38-31)36-25-8-9-28(22-14-17(56(44,45)46)4-6-19(22)25)43-42-26-10-11-27(23-15-18(57(47,48)49)5-7-20(23)26)41-40-16-12-24-21(30(13-16)59(53,54)55)2-1-3-29(24)58(50,51)52/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39)
InChIKey
AWAWROSPSKEDQJ-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

898.9959 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.00318 260.2
[M+Na]+ 921.98512 275.1
[M-H]- 897.98862 261.6
[M+NH4]+ 917.02972 266.8
[M+K]+ 937.95906 259.7
[M+H-H2O]+ 881.99316 247.4
[M+HCOO]- 943.99410 267.8
[M+CH3COO]- 958.00975 270.5
[M+Na-2H]- 919.97057 278.5
[M]+ 898.99535 303.8
[M]- 898.99645 303.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.